MMsINC Database Search


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MMsINC code: MMs00336414

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S1C(N(CC(=O)N)c2ccccc2)C(=O)N(C)C1=O

InChI:

InChI=1/C12H13N3O3S/c1-14-10(17)11(19-12(14)18)15(7-9(13)16)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H2,13,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2888 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -3.12215	SlogP: 0.6296	Reactive groups: 0

Topological Properties
Globularity: 0.130908	Sterimol/B1: 2.22396	Sterimol/B2: 3.11477	Sterimol/B3: 5.48516
Sterimol/B4: 6.37461	Sterimol/L: 12.9748

Surface and Volume Properties
Accessible surface: 459.291	Positive charged surface: 266.163	Negative charged surface: 193.128	Volume: 241.875
Hydrophobic surface: 261.112	Hydrophilic surface: 198.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.